# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbbf3107-98c7-487f-a6eb-3b75ac48d2c4/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for NaTa3O8 / Ibam (72) / materials id 14532](https://mdr.nims.go.jp/datasets/7cf19cc5-b669-496c-8044-85f5f66cd1e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O Na Ta   1.0     7.2313223999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4929919399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9556162600000002 O Na Ta  32   4  12Direct   0.3085730600000000  0.1446559900000000  0.7062396100000000   0.1914269400000000  0.3553440100000000  0.2062396100000000   0.8085730600000001  0.3553440100000000  0.2937603900000000   0.6914269399999999  0.1446559900000000  0.7937603900000000   0.1914269400000000  0.3553440100000000  0.7937603900000000   0.3085730600000000  0.1446559900000000  0.2937603900000000   0.6914269399999999  0.1446559900000000  0.2062396100000000   0.8085730600000001  0.3553440100000000  0.7062396100000000   0.0084570400000000  0.1748259200000000  0.0000000000000000   0.4915429600000000  0.3251740800000000  0.5000000000000000   0.5084570400000000  0.3251740800000000  0.0000000000000000   0.9915429600000000  0.1748259200000000  0.5000000000000000   0.8781555700000000  0.4359125400000000  0.0000000000000000   0.6218444300000000  0.0640874600000000  0.5000000000000000   0.3781555700000000  0.0640874600000000  0.0000000000000000   0.1218444300000000  0.4359125400000000  0.5000000000000000   0.8085730600000001  0.6446559900000000  0.2062396100000000   0.6914269399999999  0.8553440100000000  0.7062396100000000   0.3085730600000000  0.8553440100000000  0.7937603900000000   0.1914269400000000  0.6446559900000000  0.2937603900000000   0.6914269399999999  0.8553440100000000  0.2937603900000000   0.8085730600000001  0.6446559900000000  0.7937603900000000   0.1914269400000000  0.6446559900000000  0.7062396100000000   0.3085730600000000  0.8553440100000000  0.2062396100000000   0.5084570400000000  0.6748259200000000  0.5000000000000000   0.9915429600000000  0.8251740800000000  0.0000000000000000   0.0084570400000000  0.8251740800000000  0.5000000000000000   0.4915429600000000  0.6748259200000000  0.0000000000000000   0.3781555700000000  0.9359125400000000  0.5000000000000000   0.1218444300000000  0.5640874600000000  0.0000000000000000   0.8781555700000000  0.5640874600000000  0.5000000000000000   0.6218444300000000  0.9359125400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.2343407500000000  0.2655576600000000  0.5000000000000000   0.2656592500000000  0.2344423400000000  0.0000000000000000   0.7343407500000000  0.2344423400000000  0.5000000000000000   0.7656592500000000  0.2655576600000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7343407500000000  0.7655576600000000  0.0000000000000000   0.7656592500000000  0.7344423400000000  0.5000000000000000   0.2343407500000000  0.7344423400000000  0.0000000000000000   0.2656592500000000  0.7655576600000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000